MMsINC Database Search


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MMsINC code: MMs02671865

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)c1c2CCc3ccc(CCc(c1)cc2)cc3)C

InChI:

InChI=1/C18H18O2/c1-20-18(19)17-12-15-7-6-13-2-4-14(5-3-13)8-10-16(17)11-9-15/h2-5,9,11-12H,6-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=267.332 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.10371	SlogP: 3.35688	Reactive groups: 0

Topological Properties
Globularity: 0.216534	Sterimol/B1: 2.5271	Sterimol/B2: 3.53691	Sterimol/B3: 3.63087
Sterimol/B4: 6.99995	Sterimol/L: 11.5684

Surface and Volume Properties
Accessible surface: 434.191	Positive charged surface: 305.698	Negative charged surface: 128.494	Volume: 258.125
Hydrophobic surface: 412.311	Hydrophilic surface: 21.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.